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Pr12CuSn6

Alexandria ALEX

Alex-ID: agm003689481 · Space group: R-3 (#148)

Basic Information

Formula
Pr12CuSn6
Alex-ID
agm003689481
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
636.34
ų
Cell a
8.6084
Å
Cell b
8.6084
Å
Cell c
8.6084
Å
α angle
92.29
°
β angle
92.29
°
γ angle
92.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12CuSn6
Pr
12.00 · 63.2%
Cu
1.00 · 5.3%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.4355
eV/atom
Corrected total energy
-93.8586
eV
Raw total energy
-93.8586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9551
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

PrCu Pr5Sn3 Pr

Computed at

2022-04-12 21:39:04.941859

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003689481).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003689481
data_agm003689481
_cell_length_a     8.60837
_cell_length_b     8.60837
_cell_length_c     8.60837
_cell_angle_alpha  92.29467
_cell_angle_beta   92.29467
_cell_angle_gamma  92.29467
_cell_volume       636.33837
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.80535 0.57065 0.45065 1.00000
  Pr2 Pr 0.45065 0.80535 0.57065 1.00000
  Pr3 Pr 0.57065 0.45065 0.80535 1.00000
  Pr4 Pr 0.19465 0.42935 0.54935 1.00000
  Pr5 Pr 0.54935 0.19465 0.42935 1.00000
  Pr6 Pr 0.42935 0.54935 0.19465 1.00000
  Pr7 Pr 0.96496 0.09114 0.32052 1.00000
  Pr8 Pr 0.90886 0.67948 0.03504 1.00000
  Pr9 Pr 0.67948 0.03504 0.90886 1.00000
  Pr10 Pr 0.03504 0.90886 0.67948 1.00000
  Pr11 Pr 0.09114 0.32052 0.96496 1.00000
  Pr12 Pr 0.32052 0.96496 0.09114 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.65389 0.86306 0.25726 1.00000
  Sn2 Sn 0.74274 0.34611 0.13694 1.00000
  Sn3 Sn 0.13694 0.74274 0.34611 1.00000
  Sn4 Sn 0.34611 0.13694 0.74274 1.00000
  Sn5 Sn 0.25726 0.65389 0.86306 1.00000
  Sn6 Sn 0.86306 0.25726 0.65389 1.00000
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